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	hartrees
Energy at 0K	-152.066727
Energy at 298.15K	-152.069367
HF Energy	-152.066727
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.408862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4224	3824	108.07
2	A'	4137	3746	22.94
3	A'	4099	3711	181.07
4	A'	1800	1630	81.04
5	A'	1772	1605	107.85
6	A'	361	327	76.92
7	A'	174	157	147.76
8	A'	139	126	162.21
9	A"	4237	3837	89.37
10	A"	581	526	149.28
11	A"	142	129	89.46
12	A"	106	96	94.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.076	0.618	0.000
O2	0.002	1.561	0.000
O3	0.002	-1.446	0.000
H4	0.886	1.881	0.000
H5	-0.501	-1.708	0.752
H6	-0.501	-1.708	-0.752

	H1	O2	O3	H4	H5	H6
H1		0.9450	2.0657	1.5005	2.5120	2.5120
O2	0.9450		3.0065	0.9401	3.3916	3.3916
O3	2.0657	3.0065		3.4426	0.9418	0.9418
H4	1.5005	0.9401	3.4426		3.9208	3.9208
H5	2.5120	3.3916	0.9418	3.9208		1.5032
H6	2.5120	3.3916	0.9418	3.9208	1.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.490	H1	O3	H5	107.290
H1	O3	H6	107.290	O2	H1	O3	173.512
H5	O3	H6	105.885

All results from a given calculation for H₂OH₂O (water dimer)

using model chemistry: HF/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.365
2	O	-0.722
3	O	-0.669
4	H	0.329
5	H	0.349
6	H	0.349

	x	y	z	Total
	-0.151	-2.491	0.000	2.495
CHELPG
AIM
ESP

	x	y	z
x	1.722	0.246	0.000
y	0.246	2.023	0.000
z	0.000	0.000	1.691

<r²>	55.496
(<r²>)^1/2	7.450

All results from a given calculation for H2OH2O (water dimer)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂OH₂O (water dimer)